2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-3-methylanilino)-N-tert-butylacetamide

C24H29N3O6S — CID 3182020

IUPAC2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-3-methylanilino)-N-tert-butylacetamide
SMILESCc1cccc(N(CC(=O)NC(C)(C)C)C(=O)CS(=O)CC(=O)Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C24H29N3O6S/c1-16-6-5-7-18(10-16)27(12-21(28)26-24(2,3)4)23(30)14-34(31)13-22(29)25-17-8-9-19-20(11-17)33-15-32-19/h5-11H,12-15H2,1-4H3,(H,25,29)(H,26,28)
InChIKeyCWMMHKYJPVYMBD-UHFFFAOYSA-N
MW487.58 g/mol
LogP2.36
Rot. Bonds8

About 2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-3-methylanilino)-N-tert-butylacetamide

2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-3-methylanilino)-N-tert-butylacetamide (PubChem CID 3182020) has the molecular formula C24H29N3O6S and a molecular weight of 487.58 g/mol. Its IUPAC name is 2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-3-methylanilino)-N-tert-butylacetamide.

Molecular Properties

Compound Name2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-3-methylanilino)-N-tert-butylacetamide
PubChem CID3182020
Molecular FormulaC24H29N3O6S
Molecular Weight487.58 g/mol
Exact Mass487.18
IUPAC Name2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-3-methylanilino)-N-tert-butylacetamide
SMILESCc1cccc(N(CC(=O)NC(C)(C)C)C(=O)CS(=O)CC(=O)Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C24H29N3O6S/c1-16-6-5-7-18(10-16)27(12-21(28)26-24(2,3)4)23(30)14-34(31)13-22(29)25-17-8-9-19-20(11-17)33-15-32-19/h5-11H,12-15H2,1-4H3,(H,25,29)(H,26,28)
InChIKeyCWMMHKYJPVYMBD-UHFFFAOYSA-N
XLogP2.36
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-3-methylanilino)-N-tert-butylacetamide with MolForge

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Related Compounds

2-(N-[2-[(S)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-4-chloroanilino)-N-tert-butylacetamide
CID 40580869
2-[N-[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-3-(trifluoromethyl)anilino]-N-cyclohexylacetamide
CID 98092071
2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]anilino)-N-cyclohexylacetamide
CID 3182274
N-tert-butyl-2-[N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-3-(trifluoromethyl)anilino]acetamide
CID 3182035
2-[[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopentylacetamide
CID 3182163
2-[[2-[(S)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexylacetamide
CID 98092088
2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetic acid
CID 861495
N-cyclohexyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-3-methylanilino)acetamide
CID 3182279
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]propanamide
CID 8767208
N-(1,3-benzodioxol-5-yl)-3-(3-methyl-N-methylsulfonylanilino)propanamide
CID 113141853
N-(1,3-benzodioxol-5-yl)-2,2-dimethyl-N'-(3-methylphenyl)propanediamide
CID 108967401
(2R)-2-(N-[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-4-methylanilino)-N-cyclopentylpropanamide
CID 25452734

Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-3-methylanilino)-N-tert-butylacetamide?
The IUPAC name of 2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-3-methylanilino)-N-tert-butylacetamide (CID 3182020) is 2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-3-methylanilino)-N-tert-butylacetamide.
What is the SMILES notation for 2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-3-methylanilino)-N-tert-butylacetamide?
The canonical SMILES for 2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-3-methylanilino)-N-tert-butylacetamide is Cc1cccc(N(CC(=O)NC(C)(C)C)C(=O)CS(=O)CC(=O)Nc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-3-methylanilino)-N-tert-butylacetamide?
The InChIKey is CWMMHKYJPVYMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O6S/c1-16-6-5-7-18(10-16)27(12-21(28)26-24(2,3)4)23(30)14-34(31)13-22(29)25-17-8-9-19-20(11-17)33-15-32-19/h5-11H,12-15H2,1-4H3,(H,25,29)(H,26,28).
What are the key properties of 2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-3-methylanilino)-N-tert-butylacetamide?
2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-3-methylanilino)-N-tert-butylacetamide has a molecular weight of 487.58 g/mol, XLogP of 2.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-3-methylanilino)-N-tert-butylacetamide is sourced from PubChem (CID 3182020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).